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Information card for entry 4104080
Preview
| Coordinates | 4104080.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | KB-VI-67 |
|---|---|
| Chemical name | ellman01 |
| Formula | C16 H24 Cl N O S |
| Calculated formula | C16 H24 Cl N O S |
| SMILES | c1(ccc(cc1)Cl)[C@@H](C(=C(C)C)C)NS(C(C)(C)C)=O |
| Title of publication | Asymmetric Synthesis of α-Branched Allylic Amines by the Rh(I)-Catalyzed Addition of Alkenyltrifluoroborates to N-tert-Butanesulfinyl Aldimines |
| Authors of publication | Katrien Brak; Jonathan A. Ellman |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2009 |
| Journal volume | 131 |
| Pages of publication | 3850 - 3851 |
| a | 9.6892 ± 0.001 Å |
| b | 9.9873 ± 0.001 Å |
| c | 10.4863 ± 0.0011 Å |
| α | 78.256 ± 0.002° |
| β | 64.72 ± 0.001° |
| γ | 75.357 ± 0.002° |
| Cell volume | 882.45 ± 0.16 Å3 |
| Cell temperature | 130 ± 2 K |
| Ambient diffraction temperature | 130 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0841 |
| Residual factor for significantly intense reflections | 0.0534 |
| Weighted residual factors for significantly intense reflections | 0.1047 |
| Weighted residual factors for all reflections included in the refinement | 0.1213 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301832 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure. |
4104080.cif |
| 204147 | 2017-12-11 | cif/ Correcting the '_space_group.centring_type' data item enumeration values with the help of the cif_fix_values script from the cod-tools package revision 5887. |
4104080.cif |
| 178786 | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/40. |
4104080.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4104080.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4104080.cif |
| 28587 | 2011-10-29 | ../uploads/cif-deposit/cod/cif Adding structures of 4104080 via cif-deposit CGI script. |
4104080.cif |
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Users of the data should acknowledge the original authors of the
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